Dataset

Oscillamide Y

This MassBank record with Accession MSBNK-Eawag-EQ436007 contains the MS2 mass spectrum of Oscillamide Y with the InChIkey KCAKUFQSCADGHZ-JNFDXLRCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc3ccc(O)cc3)NC1=O)NC(=O)N[C@@H](Cc4ccc(O)cc4)C(O)=O
InChI Key KCAKUFQSCADGHZ-JNFDXLRCSA-N
Molecular Formula C45H59N7O10
Exact Mass 857.432 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ436007
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:40:59.251929
MetadataModified 2025-02-09T09:47:01.507842
MetadataPublished 2020-02-03
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL446236 ChEMBL
50089689 BindingDB
J1.263.452H Nikkaji
184084 ChEBI
70012925 NMRShiftDB
15342746 PubChem
ZINC000150605852 ZINC
The data in this table is sourced from UniChem at EBI.